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PuGa2F8

Alexandria ALEX

Alex-ID: agm005997076 · Space group: P-3m1 (#164)

Basic Information

Formula
PuGa2F8
Alex-ID
agm005997076
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
167.91
ų
Cell a
3.9271
Å
Cell b
7.0263
Å
Cell c
7.0268
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGa2F8
F
8.00 · 72.7%
Ga
2.00 · 18.2%
Pu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
-3.0411
eV/atom
Corrected total energy
-65.2067
eV
Raw total energy
-65.2067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.7707
Total magnetisation
5.7590
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

GaF3 Ga PuF3

Computed at

2023-10-15 17:17:55.771633

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997076).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005997076
data_agm005997076
_cell_length_a     3.92707
_cell_length_b     7.02635
_cell_length_c     7.02675
_cell_angle_alpha  120.00336
_cell_angle_beta   90.00366
_cell_angle_gamma  90.00443
_cell_volume       167.90717
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  F1 F 0.25011 0.66664 0.33328 1.00000
  F2 F 0.74989 0.33336 0.66669 1.00000
  F3 F 0.74765 0.81821 0.18009 1.00000
  F4 F 0.25229 0.18012 0.36191 1.00000
  F5 F 0.25240 0.63814 0.81822 1.00000
  F6 F 0.25234 0.18180 0.81990 1.00000
  F7 F 0.74772 0.81987 0.63808 1.00000
  F8 F 0.74760 0.36186 0.18177 1.00000
  Ga1 Ga 0.25108 0.33335 0.66668 1.00000
  Ga2 Ga 0.74892 0.66665 0.33330 1.00000
  Pu1 Pu 0.00000 0.00000 0.99999 1.00000
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